2-{5-[5-(oxan-2-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol

• ChemBase ID: 462800
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: c1(c2sc(cc2)C2OCCCC2)c(ncn1CCO)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1ccc(s1)C1CCCCO1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c23-12-11-22-14-21-19(15-6-2-1-3-7-15)20(22)18-10-9-17(25-18)16-8-4-5-13-24-16/h1-3,6-7,9-10,14,16,23H,4-5,8,11-13H2
• InChIKey: HZMPZGCELSKZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[5-(oxan-2-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-(oxan-2-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}ethanol
• Synonyms: 2-{4-phenyl-5-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-imidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4563875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5836515
• LogD (pH = 7.4): 3.682692
• Log P: 3.6841495
• Molar Refractivity: 100.033 cm^3
• Polarizability: 41.116123 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.36
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5